N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide

C20H27N5O3 — CID 21336016

IUPACN-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide
SMILESCc1ccc(OCCc2nnc3cc(C(C)(C)C)[nH]n23)cc1NC(=O)CCO
InChIInChI=1S/C20H27N5O3/c1-13-5-6-14(11-15(13)21-19(27)7-9-26)28-10-8-17-22-23-18-12-16(20(2,3)4)24-25(17)18/h5-6,11-12,24,26H,7-10H2,1-4H3,(H,21,27)
InChIKeyOOURTGWWPYVPPZ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.61
Rot. Bonds7

About N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide

N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide (PubChem CID 21336016) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide
PubChem CID21336016
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide
SMILESCc1ccc(OCCc2nnc3cc(C(C)(C)C)[nH]n23)cc1NC(=O)CCO
InChIInChI=1S/C20H27N5O3/c1-13-5-6-14(11-15(13)21-19(27)7-9-26)28-10-8-17-22-23-18-12-16(20(2,3)4)24-25(17)18/h5-6,11-12,24,26H,7-10H2,1-4H3,(H,21,27)
InChIKeyOOURTGWWPYVPPZ-UHFFFAOYSA-N
XLogP2.61
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-tert-butylphenoxy)-N-(5-fluoro-2-methylphenyl)propanamide
CID 18208025
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7991934
N-(2,5-dimethylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31847881
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenoxy)propanamide;hydrochloride
CID 120568118
N,N'-bis(5-methoxy-2-methylphenyl)decanediamide
CID 10670784
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
4-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19191267
3-bromo-N-(5-methoxy-2-methylphenyl)propanamide
CID 130496323
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
3-(tert-butylamino)-N-(4-ethoxy-2-methylphenyl)propanamide
CID 60928405
2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 2977078
4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
CID 119181908

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide?
The IUPAC name of N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide (CID 21336016) is N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide.
What is the SMILES notation for N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide?
The canonical SMILES for N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide is Cc1ccc(OCCc2nnc3cc(C(C)(C)C)[nH]n23)cc1NC(=O)CCO.
What is the InChIKey of N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide?
The InChIKey is OOURTGWWPYVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13-5-6-14(11-15(13)21-19(27)7-9-26)28-10-8-17-22-23-18-12-16(20(2,3)4)24-25(17)18/h5-6,11-12,24,26H,7-10H2,1-4H3,(H,21,27).
What are the key properties of N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide?
N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide has a molecular weight of 385.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide is sourced from PubChem (CID 21336016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).